data_8R7 # _chem_comp.id 8R7 _chem_comp.name "2-cyclopentyl-4-(7-methoxyquinolin-4-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-03 _chem_comp.pdbx_modified_date 2017-04-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 347.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8R7 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5UYJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 8R7 C4 C1 C 0 1 Y N N -25.181 -12.291 -11.835 -0.169 1.255 1.152 C4 8R7 1 8R7 C14 C2 C 0 1 Y N N -25.570 -14.219 -14.059 1.051 -2.145 1.401 C14 8R7 2 8R7 C5 C3 C 0 1 Y N N -22.692 -12.479 -10.631 -2.469 0.121 0.068 C5 8R7 3 8R7 C6 C4 C 0 1 N N N -21.339 -12.665 -9.986 -3.718 -0.485 -0.517 C6 8R7 4 8R7 C11 C5 C 0 1 Y N N -23.173 -13.504 -11.432 -1.324 -0.634 0.179 C11 8R7 5 8R7 C7 C6 C 0 1 N N N -21.328 -13.715 -8.880 -3.498 -0.814 -2.004 C7 8R7 6 8R7 C8 C7 C 0 1 N N N -19.954 -14.360 -8.949 -3.691 -2.338 -2.151 C8 8R7 7 8R7 C9 C8 C 0 1 N N N -19.612 -14.367 -10.366 -4.582 -2.726 -0.945 C9 8R7 8 8R7 C10 C9 C 0 1 N N N -20.226 -13.098 -10.945 -4.038 -1.819 0.188 C10 8R7 9 8R7 C12 C10 C 0 1 Y N N -24.430 -13.441 -12.015 -0.165 -0.071 0.716 C12 8R7 10 8R7 C13 C11 C 0 1 Y N N -24.912 -14.544 -12.898 1.070 -0.881 0.824 C13 8R7 11 8R7 N1 N1 N 0 1 Y N N -25.779 -16.504 -14.713 3.371 -2.409 1.048 N1 8R7 12 8R7 C3 C12 C 0 1 Y N N -24.715 -11.255 -11.052 -1.317 2.009 1.052 C3 8R7 13 8R7 O1 O1 O 0 1 N N N -22.616 -10.455 -8.407 -4.038 3.122 1.370 O1 8R7 14 8R7 C1 C13 C 0 1 N N N -23.055 -10.172 -9.597 -3.704 2.259 0.391 C1 8R7 15 8R7 C2 C14 C 0 1 Y N N -23.478 -11.340 -10.423 -2.476 1.448 0.509 C2 8R7 16 8R7 C15 C15 C 0 1 Y N N -25.985 -15.225 -14.932 2.229 -2.876 1.492 C15 8R7 17 8R7 C16 C16 C 0 1 Y N N -25.126 -16.864 -13.568 3.463 -1.206 0.470 C16 8R7 18 8R7 C17 C17 C 0 1 Y N N -24.910 -18.237 -13.344 4.695 -0.724 0.001 C17 8R7 19 8R7 C18 C18 C 0 1 Y N N -24.258 -18.656 -12.220 4.760 0.518 -0.589 C18 8R7 20 8R7 O2 O2 O 0 1 N N N -23.993 -19.951 -11.917 5.952 0.984 -1.043 O2 8R7 21 8R7 C19 C19 C 0 1 N N N -24.518 -20.945 -12.785 5.955 2.280 -1.646 C19 8R7 22 8R7 C20 C20 C 0 1 Y N N -23.814 -17.727 -11.262 3.612 1.304 -0.727 C20 8R7 23 8R7 C21 C21 C 0 1 Y N N -24.002 -16.398 -11.459 2.411 0.873 -0.252 C21 8R7 24 8R7 C22 C22 C 0 1 Y N N -24.669 -15.921 -12.613 2.310 -0.392 0.343 C22 8R7 25 8R7 O3 O3 O 0 1 N N N -23.149 -9.045 -10.009 -4.413 2.149 -0.590 O3 8R7 26 8R7 H3 H1 H 0 1 N N N -26.145 -12.204 -12.314 0.727 1.689 1.571 H3 8R7 27 8R7 H14 H2 H 0 1 N N N -25.766 -13.184 -14.296 0.126 -2.554 1.781 H14 8R7 28 8R7 H4 H3 H 0 1 N N N -21.041 -11.705 -9.540 -4.555 0.206 -0.407 H4 8R7 29 8R7 H13 H4 H 0 1 N N N -22.554 -14.372 -11.606 -1.319 -1.659 -0.161 H13 8R7 30 8R7 H6 H5 H 0 1 N N N -21.482 -13.242 -7.899 -4.228 -0.284 -2.616 H6 8R7 31 8R7 H5 H6 H 0 1 N N N -22.114 -14.465 -9.053 -2.487 -0.535 -2.302 H5 8R7 32 8R7 H8 H7 H 0 1 N N N -19.988 -15.386 -8.554 -4.197 -2.569 -3.088 H8 8R7 33 8R7 H7 H8 H 0 1 N N N -19.221 -13.772 -8.377 -2.731 -2.851 -2.099 H7 8R7 34 8R7 H10 H9 H 0 1 N N N -20.034 -15.256 -10.858 -5.629 -2.502 -1.150 H10 8R7 35 8R7 H9 H10 H 0 1 N N N -18.520 -14.359 -10.497 -4.456 -3.779 -0.694 H9 8R7 36 8R7 H12 H11 H 0 1 N N N -19.463 -12.309 -11.020 -3.134 -2.249 0.619 H12 8R7 37 8R7 H11 H12 H 0 1 N N N -20.644 -13.301 -11.942 -4.797 -1.673 0.957 H11 8R7 38 8R7 H2 H13 H 0 1 N N N -25.318 -10.368 -10.926 -1.322 3.034 1.393 H2 8R7 39 8R7 H1 H14 H 0 1 N N N -22.396 -9.651 -7.951 -4.851 3.631 1.247 H1 8R7 40 8R7 H15 H15 H 0 1 N N N -26.503 -14.937 -15.835 2.203 -3.858 1.943 H15 8R7 41 8R7 H16 H16 H 0 1 N N N -25.261 -18.961 -14.064 5.588 -1.324 0.103 H16 8R7 42 8R7 H19 H17 H 0 1 N N N -24.227 -21.941 -12.421 6.966 2.530 -1.964 H19 8R7 43 8R7 H17 H18 H 0 1 N N N -25.615 -20.869 -12.808 5.292 2.279 -2.511 H17 8R7 44 8R7 H18 H19 H 0 1 N N N -24.118 -20.794 -13.799 5.608 3.018 -0.923 H18 8R7 45 8R7 H20 H20 H 0 1 N N N -23.321 -18.073 -10.366 3.684 2.276 -1.193 H20 8R7 46 8R7 H21 H21 H 0 1 N N N -23.638 -15.694 -10.725 1.532 1.490 -0.364 H21 8R7 47 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 8R7 C15 N1 DOUB Y N 1 8R7 C15 C14 SING Y N 2 8R7 N1 C16 SING Y N 3 8R7 C14 C13 DOUB Y N 4 8R7 C16 C17 DOUB Y N 5 8R7 C16 C22 SING Y N 6 8R7 C17 C18 SING Y N 7 8R7 C13 C22 SING Y N 8 8R7 C13 C12 SING N N 9 8R7 C19 O2 SING N N 10 8R7 C22 C21 DOUB Y N 11 8R7 C18 O2 SING N N 12 8R7 C18 C20 DOUB Y N 13 8R7 C12 C4 DOUB Y N 14 8R7 C12 C11 SING Y N 15 8R7 C4 C3 SING Y N 16 8R7 C21 C20 SING Y N 17 8R7 C11 C5 DOUB Y N 18 8R7 C3 C2 DOUB Y N 19 8R7 C10 C9 SING N N 20 8R7 C10 C6 SING N N 21 8R7 C5 C2 SING Y N 22 8R7 C5 C6 SING N N 23 8R7 C2 C1 SING N N 24 8R7 C9 C8 SING N N 25 8R7 O3 C1 DOUB N N 26 8R7 C6 C7 SING N N 27 8R7 C1 O1 SING N N 28 8R7 C8 C7 SING N N 29 8R7 C4 H3 SING N N 30 8R7 C14 H14 SING N N 31 8R7 C6 H4 SING N N 32 8R7 C11 H13 SING N N 33 8R7 C7 H6 SING N N 34 8R7 C7 H5 SING N N 35 8R7 C8 H8 SING N N 36 8R7 C8 H7 SING N N 37 8R7 C9 H10 SING N N 38 8R7 C9 H9 SING N N 39 8R7 C10 H12 SING N N 40 8R7 C10 H11 SING N N 41 8R7 C3 H2 SING N N 42 8R7 O1 H1 SING N N 43 8R7 C15 H15 SING N N 44 8R7 C17 H16 SING N N 45 8R7 C19 H19 SING N N 46 8R7 C19 H17 SING N N 47 8R7 C19 H18 SING N N 48 8R7 C20 H20 SING N N 49 8R7 C21 H21 SING N N 50 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 8R7 SMILES ACDLabs 12.01 "c2cc(c(C1CCCC1)cc2c3ccnc4cc(OC)ccc34)C(O)=O" 8R7 InChI InChI 1.03 "InChI=1S/C22H21NO3/c1-26-16-7-9-18-17(10-11-23-21(18)13-16)15-6-8-19(22(24)25)20(12-15)14-4-2-3-5-14/h6-14H,2-5H2,1H3,(H,24,25)" 8R7 InChIKey InChI 1.03 ISWSKRZAOHBEDP-UHFFFAOYSA-N 8R7 SMILES_CANONICAL CACTVS 3.385 "COc1ccc2c(c1)nccc2c3ccc(C(O)=O)c(c3)C4CCCC4" 8R7 SMILES CACTVS 3.385 "COc1ccc2c(c1)nccc2c3ccc(C(O)=O)c(c3)C4CCCC4" 8R7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(ccnc2c1)c3ccc(c(c3)C4CCCC4)C(=O)O" 8R7 SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(ccnc2c1)c3ccc(c(c3)C4CCCC4)C(=O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 8R7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-cyclopentyl-4-(7-methoxyquinolin-4-yl)benzoic acid" 8R7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-cyclopentyl-4-(7-methoxyquinolin-4-yl)benzoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8R7 "Create component" 2017-03-03 RCSB 8R7 "Initial release" 2017-04-26 RCSB #